ITCMDBv1
IngredientID 12204

Benzoyloxypaeoniflorin

C30H32O13

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12204
Core Entity Id
16733
Source Entity Count
1
Preferred Name
Benzoyloxypaeoniflorin
Name En
Pubchem Id
137321131
Smiles Canonical
CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O
Molecular Formula
C30H32O13
Molecular Weight
600.5730
Inchikey
VIWQCBZFJFSCLC-HRCYFWENSA-N
Inchi
InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)16-7-9-17(31)10-8-16)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)15-5-3-2-4-6-15/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1
Isomeric Smiles
C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O
Cas Id
Ob Score
Mol Logp
0.2128
Num H Donors
5
Num H Acceptors
13
Num Rotatable Bonds
8
Drug Likeness
0.2590
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Benzoyl oxypaeoniflorin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Benzoyl-Oxypaeoniflorin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzoyloxypaeoniflorin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzoyloxypaeoniflorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
benzoyloxypaeoniflorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
72896-40-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
72896-40-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoyloxypeoniflorin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoyloxypeoniflorin
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132791
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132791
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501314538
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501314538
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2101
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2101
Role
alias
Source
itcmdb_public
Preferred
No
Name
XCA89640
Role
alias
Source
itcmdb_public
Preferred
No
Name
XCA89640
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2S,3R,5R,6R,8S)-3-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2S,3R,5R,6R,8S)-3-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
benzoyl-oxypaeoniflorin
Role
alias
Source
TCMBank
Preferred
No
Name
beta-6'-benzoyloxypaeoniflorin
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-6'-benzoyloxypaeoniflorin
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-oxypaeoniflorin 6'-benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-oxypaeoniflorin 6'-benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alpha-benzoyloxypaeoniflorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-benzoyloxypaeoniflorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
BDBM50310714
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1079225
Role
alias
Source
itcmdb_public
Preferred
No
Name
Beta-benzoyloxypaeoniflorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
beta-benzoyloxypaeoniflorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AKOS032949144
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50310715
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1079226
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Benzoyl oxypaeoniflorinBenzoyl-Oxypaeoniflorin72896-40-3BenzoyloxypeoniflorinCHEBI:132791DTXSID501314538HY-N2101XCA89640[(1R,2S,3R,5R,6R,8S)-3-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoatebeta-6'-benzoyloxypaeoniflorinbeta-oxypaeoniflorin 6'-benzoateAlpha-benzoyloxypaeoniflorinBDBM50310714CHEMBL1079225Beta-benzoyloxypaeoniflorinAKOS032949144BDBM50310715CHEMBL1079226

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017826HBIN015389HBIN017980
Npass
NPC469459NPC149002
Tcmid
226333123
Sym Map
SMIT14448
Tcm Id
6363162891947820999
Pub Chem
137321131216311074688318946883190
Tcmbank
TCMBANKIN032782TCMBANKIN002562TCMBANKIN004575
Etcm Ingredient
Benzoyl oxypaeoniflorin
Itcmdb Generated
ITX-INGREDIENT-DBC7CC5333CA

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)16-7-9-17(31)10-8-16)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)15-5-3-2-4-6-15/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1
Mol Wt
600.5730000000005
Smiles
CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O
Mol Log P
0.2128
Version
v1
In Ch Ikey
VIWQCBZFJFSCLC-HRCYFWENSA-N
Suppress
0
Num Hdonors
5
Drug Likeness
0.259
Num Hacceptors
13
Isomeric Smiles
C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O
Canonical Smiles
CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O
Herb Alias Names
72896-40-3Benzoyloxypeoniflorin[(1R,2S,3R,5R,6R,8S)-3-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoatebeta-6'-benzoyloxypaeoniflorinbeta-oxypaeoniflorin 6'-benzoateCHEBI:132791DTXSID501314538HY-N2101XCA89640
Molecular Weight
600.180
Molecular Weight
600.6 g/mol
Molecule Formula
C30H32O13
Molecular Formula
C30H32O13
Molecular Formula
C30H32O13
Molecular Formula
C30H32O13
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.259